3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
45 48 0 0 0 0 0 0 0999 V2000
8.6412 -0.4445 0.0567 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-2.3757 -2.5274 0.1762 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1680 2.0876 -0.2073 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7196 2.7632 -0.2169 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1573 -0.5180 0.0319 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6717 0.3914 -0.0411 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4980 0.1630 1.2415 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5054 -0.0620 -1.2755 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0093 -0.0657 1.2691 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0168 -0.2911 -1.2534 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6322 -0.2491 0.0034 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1747 0.1807 -0.0175 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6147 -1.1692 0.0826 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9952 1.1910 -0.1157 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0129 1.1909 0.4546 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7179 -1.0227 -0.4675 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0505 -0.8122 0.0702 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4423 1.5774 -0.1274 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4597 0.5233 -0.0316 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3940 0.9979 0.4765 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0991 -1.2158 -0.4456 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0524 -1.7946 0.1601 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9372 -0.2056 0.0263 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8153 0.8759 -0.0440 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4074 -1.4493 0.1482 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7879 -0.1154 0.0463 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0502 -1.5880 0.1312 H 1 0 0 0 0 0 0 0 0 0 0 0
2.4922 1.4709 -0.1523 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3342 1.2434 1.2737 H 1 0 0 0 0 0 0 0 0 0 0 0
0.0655 -0.2377 2.1675 H 1 0 0 0 0 0 0 0 0 0 0 0
0.3425 0.9954 -1.4998 H 1 0 0 0 0 0 0 0 0 0 0 0
0.0770 -0.6201 -2.1183 H 1 0 0 0 0 0 0 0 0 0 0 0
2.4411 0.4741 2.1210 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2125 -1.1307 1.4424 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1668 -1.3762 -1.2393 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4559 0.0814 -2.1874 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6020 2.1320 0.8102 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1076 -1.8479 -0.8159 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0349 1.7935 0.8479 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5086 -2.1610 -0.7930 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8016 -2.8498 0.2417 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4263 -2.7095 0.1339 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1280 1.9135 -0.1231 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1639 -2.2257 0.2190 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8404 0.1516 0.0373 H 0 0 0 0 0 0 0 0 0 0 0 0
1 23 1 0 0 0 0
2 13 1 0 0 0 0
2 42 1 0 0 0 0
3 14 2 0 0 0 0
4 18 2 0 0 0 0
5 7 1 0 0 0 0
5 8 1 0 0 0 0
5 11 1 0 0 0 0
5 27 1 0 0 0 0
6 9 1 0 0 0 0
6 10 1 0 0 0 0
6 12 1 0 0 0 0
6 28 1 0 0 0 0
7 9 1 0 0 0 0
7 29 1 0 0 0 0
7 30 1 0 0 0 0
8 10 1 0 0 0 0
8 31 1 0 0 0 0
8 32 1 0 0 0 0
9 33 1 0 0 0 0
9 34 1 0 0 0 0
10 35 1 0 0 0 0
10 36 1 0 0 0 0
11 13 2 0 0 0 0
11 14 1 0 0 0 0
12 15 2 0 0 0 0
12 16 1 0 0 0 0
13 17 1 0 0 0 0
14 18 1 0 0 0 0
15 20 1 0 0 0 0
15 37 1 0 0 0 0
16 21 2 0 0 0 0
16 38 1 0 0 0 0
17 19 1 0 0 0 0
17 22 2 0 0 0 0
18 19 1 0 0 0 0
19 24 2 0 0 0 0
20 23 2 0 0 0 0
20 39 1 0 0 0 0
21 23 1 0 0 0 0
21 40 1 0 0 0 0
22 25 1 0 0 0 0
22 41 1 0 0 0 0
24 26 1 0 0 0 0
24 43 1 0 0 0 0
25 26 2 0 0 0 0
25 44 1 0 0 0 0
26 45 1 0 0 0 0
M ISO 5 27 2 29 2 30 2 31 2 32 2
4. 国际命名与标识
4.1 IUPAC Name
3-[4-(4-chlorophenyl)-1,2,2,6,6-pentadeuteriocyclohexyl]-4-hydroxynaphthalene-1,2-dione
4.2 InChl
InChI=1S/C22H19ClO3/c23-16-11-9-14(10-12-16)13-5-7-15(8-6-13)19-20(24)17-3-1-2-4-18(17)21(25)22(19)26/h1-4,9-13,15,24H,5-8H2/i7D2,8D2,15D
4.3 InChlKey
BSJMWHQBCZFXBR-YNUDWXFUSA-N
4.4 Canonical SMILES
C1CC(CCC1C2=CC=C(C=C2)Cl)C3=C(C4=CC=CC=C4C(=O)C3=O)O
4.5 lsomeric SMILES
[2H]C1(CC(CC(C1([2H])C2=C(C3=CC=CC=C3C(=O)C2=O)O)([2H])[2H])C4=CC=C(C=C4)Cl)[2H]
4.6 SDF文件
5. 波谱数据
5.1 13C核磁共振谱(13C NMR)
5.2 1H核磁共振谱(1H NMR)
5.3 质谱(MS)
5.4 红外光谱(IR)
5.5 紫外/可见光谱(UV/Vis)
6. 相关药材
7. 相关靶点
8. 相关疾病
